Changeset 47d041 for src/Thermostats

Timestamp:

Nov 3, 2011, 7:44:01 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

41a467

Parents:

50e4e5

git-author:

Frederik Heber <heber@…> (10/27/11 11:53:58)

git-committer:

Frederik Heber <heber@…> (11/03/11 19:44:01)

Message:

HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and ELOG().

• Replaced DoLog(.) && (Log() << Verbose(.) << ... << std::endl) by Log(., ...).
• Replaced Log() << Verbose(.) << .. << by Log(., ...)
• on multiline used stringstream to generate and message which was finally used in LOG(., output.str())
• there should be no more occurence of Log(). LOG() and ELOG() must be used instead.
• Eventually, this will allow for storing all errors and re-printing them on program exit which would be very helpful to ascertain error-free runs for the user.

Location:

src/Thermostats

Files:

• Berendsen.cpp (modified) (1 diff)
• GaussianThermostat.cpp (modified) (1 diff)
• Langevin.cpp (modified) (3 diffs)
• NoseHoover.cpp (modified) (1 diff)
• Woodcock.cpp (modified) (1 diff)

src/Thermostats/Berendsen.cpp

@@ -60 +60 @@
 template <class ForwardIterator>
 double Berendsen::doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end){
-  DoLog(2) && (Log() << Verbose(2) <<  "Applying Berendsen-VanGunsteren thermostat..." << endl);
+  LOG(2,  "Applying Berendsen-VanGunsteren thermostat...");
   double ekin=0;
   double ScaleTempFactor = getContainer().TargetTemp/ActualTemp;

src/Thermostats/GaussianThermostat.cpp

@@ -65 +65 @@
 template <class ForwardIterator>
 double GaussianThermostat::doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end){
-  DoLog(2) && (Log() << Verbose(2) <<  "Applying Gaussian thermostat..." << endl);
+  LOG(2,  "Applying Gaussian thermostat...");
   init(step,begin,end);
   double G_over_E = G/E;
-  DoLog(1) && (Log() << Verbose(1) << "Gaussian Least Constraint constant is " << G_over_E << "." << endl);
+  LOG(1, "Gaussian Least Constraint constant is " << G_over_E << ".");
   double ekin =0;
   for(ForwardIterator iter=begin;iter!=end;++iter){

src/Thermostats/Langevin.cpp

@@ -60 +60 @@
   ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, double_type, &TempFrequency, 1, critical); // read gamma
   if (ParseForParameter(verbose,fb,"Thermostat", 0, 3, 1, double_type, &alpha, 1, optional)) {
-    DoLog(2) && (Log() << Verbose(2) << "Extended Stochastic Thermostat detected with interpolation coefficient " << alpha << "." << endl);
+    LOG(2, "Extended Stochastic Thermostat detected with interpolation coefficient " << alpha << ".");
   } else {
     alpha = 1.;
@@ -81 +81 @@
 template <class ForwardIterator>
 double Langevin::doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end){
-  DoLog(2) && (Log() << Verbose(2) <<  "Applying Langevin thermostat..." << endl);
+  LOG(2,  "Applying Langevin thermostat...");
   RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator("mt19937", "normal_distribution");
   const double rng_min = random.min();
@@ -94 +94 @@
       // throw a dice to determine whether it gets hit by a heat bath particle
       if (((((random()/(rng_max-rng_min)))*TempFrequency) < 1.)) {
-        DoLog(3) && (Log() << Verbose(3) << "Particle " << (**iter) << " was hit (sigma " << sigma << "): " << U.Norm() << " -> ");
         // pick three random numbers from a Boltzmann distribution around the desired temperature T for each momenta axis
-        for (int d=0; d<NDIM; d++) {
+        const double oldNorm = U.Norm();
+        for (int d=0; d<NDIM; d++)
           U[d] = rng();
-        }
-        DoLog(2) && (Log() << Verbose(2) << U.Norm() << endl);
+        LOG(3, "Particle " << (**iter) << " was hit (sigma " << sigma << "): " << oldNorm << " -> " << U.Norm());
       }
       ekin += 0.5*(*iter)->getType()->getMass() * U.NormSquared();

src/Thermostats/NoseHoover.cpp

@@ -62 +62 @@
 template <class ForwardIterator>
 double NoseHoover::doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end){
-  DoLog(2) && (Log() << Verbose(2) <<  "Applying Nose-Hoover thermostat..." << endl);
+  LOG(2,  "Applying Nose-Hoover thermostat...");
   init(step,begin,end);
   delta_alpha = (delta_alpha - (3.*count+1.) * getContainer().TargetTemp)/(HooverMass*Units2Electronmass);
   alpha += delta_alpha*World::getInstance().getConfig()->Deltat;
-  DoLog(3) && (Log() << Verbose(3) << "alpha = " << delta_alpha << " * " << World::getInstance().getConfig()->Deltat << " = " << alpha << "." << endl);
+  LOG(3, "alpha = " << delta_alpha << " * " << World::getInstance().getConfig()->Deltat << " = " << alpha << ".");
   double ekin =0;
   for(ForwardIterator iter=begin;iter!=end;++iter){

src/Thermostats/Woodcock.cpp

@@ -65 +65 @@
   if ((ScaleTempStep > 0) && ((step-1) % ScaleTempStep == 0)) {
     double ScaleTempFactor = sqrt(getContainer().TargetTemp/ActualTemp);
-    DoLog(2) && (Log() << Verbose(2) <<  "Applying Woodcock thermostat..." << endl);
+    LOG(2,  "Applying Woodcock thermostat...");
     double ekin;
     for (ForwardIterator iter = begin; iter!=end;++iter){